Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.4945,-1.6322,2.6454;2.9675,-1.3321,.4303;3.3206,-3.1954,1.4399;-3.957,.2256,.7214;1.5536,-3.0405,.2477;.9916,3.4224,.2397;-3.6366,-1.2236,-1.2619;-3.8655,.1849,-.6861;-2.2539,-1.729,-.8694;-3.7298,-1.1075,-2.7884;-4.757,-2.1462,-.7851;-1.112,-1.0485,-1.3015;-2.0661,-2.847,-.0616;-2.7753,.5087,1.4379;.1636,-1.4472,-.9377;-.7973,-3.2609,.3199;.3047,-2.5521,-.1149;-2.2067,1.8697,1.1279;-.8637,2.0051,.8072;-3.0194,3.0022,1.161;-.3386,3.2608,.5227;-2.4845,4.2492,.8847;-1.1408,4.3885,.5574;2.3677,-2.3558,1.0528;1.5753,2.6239,-.7048;2.8909,2.2399,-.483;.9155,2.2479,-1.8697;3.5518,1.4803,-1.4374;1.5869,1.4801,-2.8111;2.9044,1.0935,-2.6031;-3.0982,.8732,-1.0609;-4.8235,.5524,-1.0677;-3.0053,-.404,-3.2014;-3.5599,-2.075,-3.2635;-4.7227,-.7635,-3.0855;-5.7224,-1.7418,-1.096;-4.7874,-2.2565,.299;-4.6694,-3.1437,-1.2197;-1.2052,-.1753,-1.9352;-2.9112,-3.4172,.298;-3.0595,.4627,2.4925;-2.0041,-.2541,1.2894;1.022,-.9021,-1.3085;-.6737,-4.131,.9522;-.2265,1.1285,.7765;-4.0706,2.9105,1.4058;-3.1171,5.1271,.9138;-.7227,5.3614,.3314;3.3931,2.5394,.4285;-.1069,2.5543,-2.053;4.5784,1.1855,-1.2621;1.0727,1.1889,-3.7182;3.4214,.4973,-3.3433; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3664.1538586529 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.340e-06 Time for diagonalization 0.823 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.802 sec Total time needed 1.640 sec 35 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.4945,-1.6322,2.6454;2.9675,-1.3321,.4303;3.3206,-3.1954,1.4399;-3.957,.2256,.7214;1.5536,-3.0405,.2477;.9916,3.4224,.2397;-3.6366,-1.2236,-1.2619;-3.8655,.1849,-.6861;-2.2539,-1.729,-.8694;-3.7298,-1.1075,-2.7884;-4.757,-2.1462,-.7851;-1.112,-1.0485,-1.3015;-2.0661,-2.847,-.0616;-2.7753,.5087,1.4379;.1636,-1.4472,-.9377;-.7973,-3.2609,.3199;.3047,-2.5521,-.1149;-2.2067,1.8697,1.1279;-.8637,2.0051,.8072;-3.0194,3.0022,1.161;-.3386,3.2608,.5227;-2.4845,4.2492,.8847;-1.1408,4.3885,.5574;2.3677,-2.3558,1.0528;1.5753,2.6239,-.7048;2.8909,2.2399,-.483;.9155,2.2479,-1.8697;3.5518,1.4803,-1.4374;1.5869,1.4801,-2.8111;2.9044,1.0935,-2.6031;-3.0982,.8732,-1.0609;-4.8235,.5524,-1.0677;-3.0053,-.404,-3.2014;-3.5599,-2.075,-3.2635;-4.7227,-.7635,-3.0855;-5.7224,-1.7418,-1.096;-4.7874,-2.2565,.299;-4.6694,-3.1437,-1.2197;-1.2052,-.1753,-1.9352;-2.9112,-3.4172,.298;-3.0595,.4627,2.4925;-2.0041,-.2541,1.2894;1.022,-.9021,-1.3085;-.6737,-4.131,.9522;-.2265,1.1285,.7765;-4.0706,2.9105,1.4058;-3.1171,5.1271,.9138;-.7227,5.3614,.3314;3.3931,2.5394,.4285;-.1069,2.5543,-2.053;4.5784,1.1855,-1.2621;1.0727,1.1889,-3.7182;3.4214,.4973,-3.3433; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.4945,-1.6322,2.6454;2.9675,-1.3321,.4303;3.3206,-3.1954,1.4399;-3.957,.2256,.7214;1.5536,-3.0405,.2477;.9916,3.4224,.2397;-3.6366,-1.2236,-1.2619;-3.8655,.1849,-.6861;-2.2539,-1.729,-.8694;-3.7298,-1.1075,-2.7884;-4.757,-2.1462,-.7851;-1.112,-1.0485,-1.3015;-2.0661,-2.847,-.0616;-2.7753,.5087,1.4379;.1636,-1.4472,-.9377;-.7973,-3.2609,.3199;.3047,-2.5521,-.1149;-2.2067,1.8697,1.1279;-.8637,2.0051,.8072;-3.0194,3.0022,1.161;-.3386,3.2608,.5227;-2.4845,4.2492,.8847;-1.1408,4.3885,.5574;2.3677,-2.3558,1.0528;1.5753,2.6239,-.7048;2.8909,2.2399,-.483;.9155,2.2479,-1.8697;3.5518,1.4803,-1.4374;1.5869,1.4801,-2.8111;2.9044,1.0935,-2.6031;-3.0982,.8732,-1.0609;-4.8235,.5524,-1.0677;-3.0053,-.404,-3.2014;-3.5599,-2.075,-3.2635;-4.7227,-.7635,-3.0855;-5.7224,-1.7418,-1.096;-4.7874,-2.2565,.299;-4.6694,-3.1437,-1.2197;-1.2052,-.1753,-1.9352;-2.9112,-3.4172,.298;-3.0595,.4627,2.4925;-2.0041,-.2541,1.2894;1.022,-.9021,-1.3085;-.6737,-4.131,.9522;-.2265,1.1285,.7765;-4.0706,2.9105,1.4058;-3.1171,5.1271,.9138;-.7227,5.3614,.3314;3.3931,2.5394,.4285;-.1069,2.5543,-2.053;4.5784,1.1855,-1.2621;1.0727,1.1889,-3.7182;3.4214,.4973,-3.3433; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3008 GEPOL Volume 3245.0685 GEPOL Surface-area 1665.6714 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -3928.11222493 3664.15385865 -7592.26608358 -12724.60641321 5132.34032963 -0.02137252 -7846.88910829 3918.77688336 2.00238221 121.999897803136 121.999897803136 243.999795606273 -198.380874896582 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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155.9903 156.2267 156.4203 156.7027 157.1265 157.4027 157.8070 158.3120 158.4960 159.0491 159.4433 159.7639 160.0461 160.1534 160.7300 160.8659 160.9528 161.3269 162.2082 162.6080 162.7055 163.7890 163.9444 164.2845 165.6552 166.7674 167.2891 168.1414 169.4721 170.2636 170.5672 171.7890 172.8509 172.9586 173.4266 174.6310 176.6487 177.1794 177.7578 179.8550 180.6869 183.1169 185.3408 185.4706 186.8186 187.3790 188.3667 188.3741 188.4402 188.6127 188.6699 189.5991 189.7236 190.0336 190.4358 191.3777 192.2013 193.6892 194.6439 195.7120 196.2171 196.9522 197.7751 200.2082 200.5559 201.8323 201.8786 202.6432 204.4909 206.2037 206.2761 207.6205 208.0089 210.0889 228.1754 229.8808 231.6432 232.5848 239.7699 241.8191 244.7921 245.6502 247.6257 250.5792 621.0253 621.8615 622.9532 624.5675 628.3640 631.2950 632.2571 633.7040 634.3122 634.5764 635.1814 635.5362 635.7303 636.2174 636.9609 637.9015 638.7115 642.1400 642.5471 648.1491 651.2150 657.3345 657.6103 658.2611 1209.7245 1210.5172 1215.1063 1556.8369 1559.6224 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.076138 -0.152721 -0.150279 -0.384321 -0.269021 -0.335016 0.384107 -0.081336 -0.069207 -0.341133 -0.376227 -0.238637 -0.165405 0.139836 -0.115171 -0.109597 0.104715 0.008844 -0.174098 -0.242919 0.236021 -0.121575 -0.228408 0.426960 0.287436 -0.229783 -0.194359 -0.152905 -0.165704 -0.152334 0.107335 0.115457 0.102170 0.109007 0.103716 0.104054 0.096030 0.109964 0.142642 0.143236 0.112875 0.067238 0.144556 0.147185 0.122830 0.137285 0.156238 0.146688 0.144990 0.155655 0.156371 0.156808 0.156044 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 35.0761 9.1527 9.1503 8.3843 8.2690 8.3350 5.6159 6.0813 6.0692 6.3411 6.3762 6.2386 6.1654 5.8602 6.1152 6.1096 5.8953 5.9912 6.1741 6.2429 5.7640 6.1216 6.2284 5.5730 5.7126 6.2298 6.1944 6.1529 6.1657 6.1523 0.8927 0.8845 0.8978 0.8910 0.8963 0.8959 0.9040 0.8900 0.8574 0.8568 0.8871 0.9328 0.8554 0.8528 0.8772 0.8627 0.8438 0.8533 0.8550 0.8443 0.8436 0.8432 0.8440 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0761 -0.1527 -0.1503 -0.3843 -0.2690 -0.3350 0.3841 -0.0813 -0.0692 -0.3411 -0.3762 -0.2386 -0.1654 0.1398 -0.1152 -0.1096 0.1047 0.0088 -0.1741 -0.2429 0.2360 -0.1216 -0.2284 0.4270 0.2874 -0.2298 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26 49 27 29 27 50 28 29 28 51 29 52 -0.034636332 -3928.146861261167 -55.24232 54.07186 -1.17047 25.70593 -25.74290 -0.03697 -46.14531 45.02037 -1.12494 1.62384 4.12746